CUMENE HYDROPEROXIDE
General Information
| Mainterm | CUMENE HYDROPEROXIDE |
| CAS Reg.No.(or other ID) | 80-15-9 |
| Regnum |
175.105 176.170 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6629 |
| IUPAC Name | 2-hydroperoxypropan-2-ylbenzene |
| InChI | InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 |
| InChI Key | YQHLDYVWEZKEOX-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C1=CC=CC=C1)OO |
| Molecular Formula | C9H12O2 |
| Wikipedia | cumene hydroperoxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.193 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 115.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A D A A A D E S A m A A y A I A A A A C A A i B C A A A C A A A g A A A I i A A A C I g I J i K A E R C A M A A k w A E I i A e A w O A O g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 152.084 |
| Exact Mass | 152.084 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9802 |
| Human Intestinal Absorption | HIA+ | 0.9876 |
| Caco-2 Permeability | Caco2+ | 0.7501 |
| P-glycoprotein Substrate | Non-substrate | 0.7348 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8639 |
| Non-inhibitor | 0.9781 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9026 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7648 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8245 |
| CYP450 2D6 Substrate | Non-substrate | 0.8901 |
| CYP450 3A4 Substrate | Non-substrate | 0.5812 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7646 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7669 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8935 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7555 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8458 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8353 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9516 |
| Non-inhibitor | 0.9004 | |
| AMES Toxicity | AMES toxic | 0.8962 |
| Carcinogens | Carcinogens | 0.6299 |
| Fish Toxicity | Low FHMT | 0.6524 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5852 |
| Honey Bee Toxicity | High HBT | 0.7803 |
| Biodegradation | Not ready biodegradable | 0.8719 |
| Acute Oral Toxicity | II | 0.7728 |
| Carcinogenicity (Three-class) | Non-required | 0.5529 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7752 | LogS |
| Caco-2 Permeability | 1.4099 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3853 | LD50, mol/kg |
| Fish Toxicity | 2.2606 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4823 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylpropane - Hydroperoxide - Alkyl hydroperoxide - Peroxol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
From ClassyFire